FMO DATABASE

FMODB ID: 9Y6Y2

Calculation Name: 2AQ5-A-Xray308

Preferred Name:

Target Type:

Ligand Name: s,s-(2-hydroxyethyl)thiocysteine

ligand 3-letter code: CME

PDB ID: 2AQ5

Chain ID: A

ChEMBL ID:

UniProt ID: O89053

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	396
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-6899177.792216
FMO2-HF: Nuclear repulsion	6744064.540444
FMO2-HF: Total energy	-155113.251772
FMO2-MP2: Total energy	-155559.212602

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:7:ACE )

Summations of interaction energy for fragment #1(A:7:ACE )

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
0.911	1.748	-0.005	-0.381	-0.451	0

Interaction energy analysis for fragmet #1(A:7:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.041 / q_NPA : 0.014

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].
3	A	9	SER	0	0.032	-0.016	3.866	0.776	1.613	-0.005	-0.381	-0.451
4	A	10	LYS	1	0.803	0.897	6.868	0.100	0.100	0.000	0.000	0.000
5	A	11	PHE	0	0.045	0.003	9.130	0.087	0.087	0.000	0.000	0.000
6	A	12	ARG	1	0.927	0.971	7.560	0.923	0.923	0.000	0.000	0.000
7	A	13	HIS	0	-0.042	-0.027	7.989	0.177	0.177	0.000	0.000	0.000
8	A	14	VAL	0	0.026	0.028	12.163	0.086	0.086	0.000	0.000	0.000
9	A	15	PHE	0	-0.043	0.002	15.124	-0.011	-0.011	0.000	0.000	0.000
10	A	16	GLY	0	0.051	0.018	18.162	0.020	0.020	0.000	0.000	0.000
11	A	17	GLN	0	-0.067	-0.044	21.843	-0.005	-0.005	0.000	0.000	0.000
12	A	18	PRO	0	-0.011	0.001	24.680	0.006	0.006	0.000	0.000	0.000
13	A	19	ALA	0	0.026	0.023	28.272	0.003	0.003	0.000	0.000	0.000
14	A	20	LYS	1	0.959	0.960	30.976	0.063	0.063	0.000	0.000	0.000
15	A	21	ALA	0	0.005	-0.001	33.707	0.001	0.001	0.000	0.000	0.000
16	A	22	ASP	-1	-0.895	-0.943	36.703	-0.055	-0.055	0.000	0.000	0.000
17	A	23	GLN	0	-0.012	0.001	34.191	0.004	0.004	0.000	0.000	0.000
18	A	24	CYS	0	-0.092	-0.020	34.742	-0.006	-0.006	0.000	0.000	0.000
19	A	25	TYR	0	0.028	0.000	35.810	0.002	0.002	0.000	0.000	0.000
20	A	26	GLU	-1	-0.864	-0.961	39.117	-0.059	-0.059	0.000	0.000	0.000
21	A	27	ASP	-1	-0.846	-0.922	41.745	-0.039	-0.039	0.000	0.000	0.000
22	A	28	VAL	0	-0.015	0.007	40.789	0.002	0.002	0.000	0.000	0.000
23	A	29	ARG	1	0.875	0.910	43.818	0.036	0.036	0.000	0.000	0.000
24	A	30	VAL	0	0.027	0.017	39.620	0.001	0.001	0.000	0.000	0.000
25	A	31	SER	0	0.000	0.012	42.829	0.001	0.001	0.000	0.000	0.000
26	A	32	GLN	0	-0.064	-0.050	42.542	-0.003	-0.003	0.000	0.000	0.000
27	A	33	THR	0	0.000	0.012	44.194	0.001	0.001	0.000	0.000	0.000
28	A	34	THR	0	-0.052	-0.027	41.489	-0.003	-0.003	0.000	0.000	0.000
29	A	35	TRP	0	-0.011	-0.021	40.170	0.003	0.003	0.000	0.000	0.000
30	A	36	ASP	-1	-0.909	-0.933	35.721	-0.071	-0.071	0.000	0.000	0.000
31	A	37	SER	0	0.024	0.008	35.710	-0.003	-0.003	0.000	0.000	0.000
32	A	38	GLY	0	0.056	0.010	34.204	-0.002	-0.002	0.000	0.000	0.000
33	A	39	PHE	0	-0.013	-0.022	34.930	-0.002	-0.002	0.000	0.000	0.000
34	A	40	CYS	0	-0.021	-0.002	34.839	0.002	0.002	0.000	0.000	0.000
35	A	41	ALA	0	0.039	0.032	35.024	-0.004	-0.004	0.000	0.000	0.000
36	A	42	VAL	0	-0.036	-0.005	32.210	0.003	0.003	0.000	0.000	0.000
37	A	43	ASN	0	0.021	0.007	33.929	-0.003	-0.003	0.000	0.000	0.000
38	A	44	PRO	0	0.025	-0.020	32.743	-0.001	-0.001	0.000	0.000	0.000
39	A	45	LYS	1	0.786	0.892	34.871	0.036	0.036	0.000	0.000	0.000
40	A	46	PHE	0	-0.020	-0.015	38.015	0.002	0.002	0.000	0.000	0.000
41	A	47	MET	0	-0.005	0.024	36.632	-0.004	-0.004	0.000	0.000	0.000
42	A	48	ALA	0	0.037	0.010	38.123	0.004	0.004	0.000	0.000	0.000
43	A	49	LEU	0	0.013	-0.012	38.519	-0.005	-0.005	0.000	0.000	0.000
44	A	50	ILE	0	0.006	0.016	40.434	0.003	0.003	0.000	0.000	0.000
45	A	51	CME	0	-0.057	0.003	42.891	-0.003	-0.003	0.000	0.000	0.000
46	A	52	GLU	-1	-0.862	-0.936	45.743	-0.042	-0.042	0.000	0.000	0.000
47	A	53	ALA	0	-0.074	-0.036	47.835	0.002	0.002	0.000	0.000	0.000
48	A	54	SER	0	0.015	-0.003	51.168	0.000	0.000	0.000	0.000	0.000
49	A	55	GLY	0	-0.021	-0.012	54.085	0.001	0.001	0.000	0.000	0.000
50	A	56	GLY	0	0.005	0.001	54.310	0.001	0.001	0.000	0.000	0.000
51	A	57	GLY	0	-0.007	0.023	50.422	-0.001	-0.001	0.000	0.000	0.000
52	A	58	ALA	0	-0.034	-0.038	48.939	0.001	0.001	0.000	0.000	0.000
53	A	59	PHE	0	-0.007	-0.002	43.845	-0.003	-0.003	0.000	0.000	0.000
54	A	60	LEU	0	0.039	0.014	42.736	0.002	0.002	0.000	0.000	0.000
55	A	61	VAL	0	0.032	0.014	42.468	-0.003	-0.003	0.000	0.000	0.000
56	A	62	LEU	0	-0.037	-0.016	41.701	0.003	0.003	0.000	0.000	0.000
57	A	63	PRO	0	0.025	0.006	41.173	-0.002	-0.002	0.000	0.000	0.000
58	A	64	LEU	0	0.023	0.011	34.521	-0.001	-0.001	0.000	0.000	0.000
59	A	65	GLY	0	0.003	0.012	38.219	-0.002	-0.002	0.000	0.000	0.000
60	A	66	LYS	1	0.858	0.939	39.810	0.037	0.037	0.000	0.000	0.000
61	A	67	THR	0	-0.002	0.008	37.194	0.000	0.000	0.000	0.000	0.000
62	A	68	GLY	0	0.021	0.014	40.272	0.003	0.003	0.000	0.000	0.000
63	A	69	ARG	1	0.858	0.927	42.082	0.038	0.038	0.000	0.000	0.000
64	A	70	VAL	0	0.014	0.011	43.350	0.002	0.002	0.000	0.000	0.000
65	A	71	ASP	-1	-0.885	-0.940	46.100	-0.031	-0.031	0.000	0.000	0.000
66	A	72	LYS	1	0.961	0.966	49.681	0.029	0.029	0.000	0.000	0.000
67	A	73	ASN	0	-0.045	-0.032	51.363	0.000	0.000	0.000	0.000	0.000
68	A	74	VAL	0	-0.021	0.009	47.465	0.001	0.001	0.000	0.000	0.000
69	A	75	PRO	0	0.006	0.014	50.522	0.000	0.000	0.000	0.000	0.000
70	A	76	LEU	0	-0.041	-0.025	47.806	-0.002	-0.002	0.000	0.000	0.000
71	A	77	VAL	0	0.037	0.027	46.920	0.002	0.002	0.000	0.000	0.000
72	A	78	CSO	0	-0.092	-0.059	49.496	-0.001	-0.001	0.000	0.000	0.000
73	A	79	GLY	0	0.098	0.062	51.538	-0.001	-0.001	0.000	0.000	0.000
74	A	80	HIS	0	-0.002	0.018	48.843	-0.001	-0.001	0.000	0.000	0.000
75	A	81	THR	0	-0.037	-0.026	52.804	0.000	0.000	0.000	0.000	0.000
76	A	82	ALA	0	-0.007	-0.007	52.466	0.001	0.001	0.000	0.000	0.000
77	A	83	PRO	0	0.034	0.029	48.307	-0.001	-0.001	0.000	0.000	0.000
78	A	84	VAL	0	0.001	0.008	44.141	0.000	0.000	0.000	0.000	0.000
79	A	85	LEU	0	-0.065	-0.029	43.173	-0.002	-0.002	0.000	0.000	0.000
80	A	86	ASP	-1	-0.839	-0.924	38.392	-0.061	-0.061	0.000	0.000	0.000
81	A	87	ILE	0	-0.033	-0.011	38.974	0.003	0.003	0.000	0.000	0.000
82	A	88	ALA	0	0.049	0.030	37.441	-0.004	-0.004	0.000	0.000	0.000
83	A	89	TRP	0	-0.030	-0.023	36.632	0.004	0.004	0.000	0.000	0.000
84	A	90	CSO	0	-0.028	0.021	37.384	-0.001	-0.001	0.000	0.000	0.000
85	A	91	PRO	0	0.019	0.005	34.603	0.000	0.000	0.000	0.000	0.000
86	A	92	HIS	1	0.834	0.892	35.955	0.038	0.038	0.000	0.000	0.000
87	A	93	ASN	0	0.077	0.017	38.760	0.001	0.001	0.000	0.000	0.000
88	A	94	ASP	-1	-0.775	-0.864	37.043	-0.047	-0.047	0.000	0.000	0.000
89	A	95	ASN	0	-0.025	-0.019	39.754	-0.002	-0.002	0.000	0.000	0.000
90	A	96	VAL	0	0.034	0.043	42.229	0.001	0.001	0.000	0.000	0.000
91	A	97	ILE	0	-0.042	-0.021	40.676	-0.003	-0.003	0.000	0.000	0.000
92	A	98	ALA	0	0.020	0.021	42.004	0.003	0.003	0.000	0.000	0.000
93	A	99	SER	0	-0.007	-0.032	42.496	-0.003	-0.003	0.000	0.000	0.000
94	A	100	GLY	0	0.031	0.030	44.063	0.002	0.002	0.000	0.000	0.000
95	A	101	SER	0	0.038	0.028	45.516	-0.001	-0.001	0.000	0.000	0.000
96	A	102	GLU	-1	-0.853	-0.975	48.082	-0.038	-0.038	0.000	0.000	0.000
97	A	103	ASP	-1	-0.783	-0.862	50.030	-0.030	-0.030	0.000	0.000	0.000
98	A	104	CYS	0	-0.103	-0.042	50.620	0.001	0.001	0.000	0.000	0.000
99	A	105	THR	0	-0.012	-0.021	51.064	0.000	0.000	0.000	0.000	0.000
100	A	106	VAL	0	0.015	-0.007	45.730	-0.002	-0.002	0.000	0.000	0.000
101	A	107	MET	0	-0.075	-0.007	47.781	0.002	0.002	0.000	0.000	0.000
102	A	108	VAL	0	0.023	0.011	45.724	-0.002	-0.002	0.000	0.000	0.000
103	A	109	TRP	0	0.026	-0.013	46.260	0.002	0.002	0.000	0.000	0.000
104	A	110	GLU	-1	-0.898	-0.955	46.423	-0.028	-0.028	0.000	0.000	0.000
105	A	111	ILE	0	-0.077	-0.044	44.586	0.001	0.001	0.000	0.000	0.000
106	A	112	PRO	0	0.046	0.027	46.667	0.000	0.000	0.000	0.000	0.000
107	A	113	ASP	-1	-0.750	-0.847	44.663	-0.033	-0.033	0.000	0.000	0.000
108	A	114	GLY	0	-0.074	-0.039	45.540	0.001	0.001	0.000	0.000	0.000
109	A	115	GLY	0	-0.040	-0.030	46.420	-0.001	-0.001	0.000	0.000	0.000
110	A	116	LEU	0	-0.025	-0.003	47.041	0.002	0.002	0.000	0.000	0.000
111	A	117	VAL	0	0.001	0.004	50.004	0.000	0.000	0.000	0.000	0.000
112	A	118	LEU	0	-0.026	-0.026	53.261	0.001	0.001	0.000	0.000	0.000
113	A	119	PRO	0	-0.028	-0.027	53.071	-0.001	-0.001	0.000	0.000	0.000
114	A	120	LEU	0	0.010	0.031	49.404	0.001	0.001	0.000	0.000	0.000
115	A	121	ARG	1	0.908	0.926	52.679	0.024	0.024	0.000	0.000	0.000
116	A	122	GLU	-1	-0.872	-0.931	55.206	-0.023	-0.023	0.000	0.000	0.000
117	A	123	PRO	0	-0.050	-0.005	51.383	-0.001	-0.001	0.000	0.000	0.000
118	A	124	VAL	0	-0.015	-0.013	50.324	0.001	0.001	0.000	0.000	0.000
119	A	125	ILE	0	-0.007	-0.004	50.214	0.001	0.001	0.000	0.000	0.000
120	A	126	THR	0	0.035	0.009	51.231	-0.002	-0.002	0.000	0.000	0.000
121	A	127	LEU	0	-0.031	-0.012	47.660	0.001	0.001	0.000	0.000	0.000
122	A	128	GLU	-1	-0.924	-0.967	51.387	-0.025	-0.025	0.000	0.000	0.000
123	A	129	GLY	0	0.024	-0.009	52.709	0.001	0.001	0.000	0.000	0.000
124	A	130	HIS	0	-0.046	0.012	46.717	0.000	0.000	0.000	0.000	0.000
125	A	131	THR	0	-0.020	-0.010	51.459	0.001	0.001	0.000	0.000	0.000
126	A	132	LYS	1	0.876	0.918	50.265	0.031	0.031	0.000	0.000	0.000
127	A	133	ARG	1	0.916	0.978	46.325	0.039	0.039	0.000	0.000	0.000
128	A	134	VAL	0	0.051	0.023	44.679	-0.001	-0.001	0.000	0.000	0.000
129	A	135	GLY	0	-0.012	-0.020	42.799	-0.001	-0.001	0.000	0.000	0.000
130	A	136	ILE	0	-0.006	0.009	38.018	-0.003	-0.003	0.000	0.000	0.000
131	A	137	VAL	0	-0.008	-0.002	39.642	0.004	0.004	0.000	0.000	0.000
132	A	138	ALA	0	0.020	0.007	36.418	-0.004	-0.004	0.000	0.000	0.000
133	A	139	TRP	0	0.025	-0.002	37.430	0.004	0.004	0.000	0.000	0.000
134	A	140	HIS	0	0.042	0.045	36.655	-0.004	-0.004	0.000	0.000	0.000
135	A	141	PRO	0	0.024	0.019	32.981	0.000	0.000	0.000	0.000	0.000
136	A	142	THR	0	-0.099	-0.060	34.111	0.001	0.001	0.000	0.000	0.000
137	A	143	ALA	0	0.038	0.024	36.705	0.003	0.003	0.000	0.000	0.000
138	A	144	GLN	0	-0.018	-0.039	40.470	-0.002	-0.002	0.000	0.000	0.000
139	A	145	ASN	0	-0.006	-0.013	42.813	0.000	0.000	0.000	0.000	0.000
140	A	146	VAL	0	0.039	0.057	41.698	0.000	0.000	0.000	0.000	0.000
141	A	147	LEU	0	-0.028	-0.007	41.217	-0.003	-0.003	0.000	0.000	0.000
142	A	148	LEU	0	-0.011	0.014	39.123	0.002	0.002	0.000	0.000	0.000
143	A	149	SER	0	0.005	-0.018	41.709	-0.002	-0.002	0.000	0.000	0.000
144	A	150	ALA	0	0.016	-0.002	41.615	0.002	0.002	0.000	0.000	0.000
145	A	151	GLY	0	0.029	0.027	43.466	-0.001	-0.001	0.000	0.000	0.000
146	A	152	CSO	0	-0.043	-0.034	45.127	-0.001	-0.001	0.000	0.000	0.000
147	A	153	ASP	-1	-0.846	-0.922	47.120	-0.031	-0.031	0.000	0.000	0.000
148	A	154	ASN	0	-0.047	-0.027	45.563	0.000	0.000	0.000	0.000	0.000
149	A	155	VAL	0	0.004	0.025	46.492	0.001	0.001	0.000	0.000	0.000
150	A	156	ILE	0	-0.004	-0.013	40.829	-0.002	-0.002	0.000	0.000	0.000
151	A	157	LEU	0	-0.017	-0.001	44.948	0.002	0.002	0.000	0.000	0.000
152	A	158	VAL	0	0.007	0.002	42.979	-0.002	-0.002	0.000	0.000	0.000
153	A	159	TRP	0	-0.001	-0.012	45.409	0.003	0.003	0.000	0.000	0.000
154	A	160	ASP	-1	-0.833	-0.917	45.963	-0.024	-0.024	0.000	0.000	0.000
155	A	161	VAL	0	-0.022	-0.037	45.831	0.001	0.001	0.000	0.000	0.000
156	A	162	GLY	0	-0.050	-0.016	48.441	0.000	0.000	0.000	0.000	0.000
157	A	163	THR	0	-0.045	-0.025	50.292	0.001	0.001	0.000	0.000	0.000
158	A	164	GLY	0	-0.004	-0.004	51.546	0.001	0.001	0.000	0.000	0.000
159	A	165	ALA	0	-0.017	0.009	52.439	0.000	0.000	0.000	0.000	0.000
160	A	166	ALA	0	0.013	0.004	50.191	-0.001	-0.001	0.000	0.000	0.000
161	A	167	VAL	0	-0.036	-0.038	47.265	0.001	0.001	0.000	0.000	0.000
162	A	168	LEU	0	-0.040	-0.008	44.515	0.001	0.001	0.000	0.000	0.000
163	A	169	THR	0	0.013	-0.003	48.060	-0.001	-0.001	0.000	0.000	0.000
164	A	170	LEU	0	-0.034	-0.004	42.571	0.001	0.001	0.000	0.000	0.000
165	A	171	GLY	0	0.073	0.031	46.796	-0.001	-0.001	0.000	0.000	0.000
166	A	172	PRO	0	0.014	-0.007	47.479	-0.001	-0.001	0.000	0.000	0.000
167	A	173	ASP	-1	-0.946	-0.973	48.698	-0.025	-0.025	0.000	0.000	0.000
168	A	174	VAL	0	-0.036	-0.002	43.056	0.000	0.000	0.000	0.000	0.000
169	A	175	HIS	0	0.012	0.022	40.716	-0.004	-0.004	0.000	0.000	0.000
170	A	176	PRO	0	0.017	0.018	44.118	0.000	0.000	0.000	0.000	0.000
171	A	177	ASP	-1	-0.836	-0.921	43.811	-0.038	-0.038	0.000	0.000	0.000
172	A	178	THR	0	-0.044	-0.035	41.441	-0.001	-0.001	0.000	0.000	0.000
173	A	179	ILE	0	0.023	0.023	39.251	-0.002	-0.002	0.000	0.000	0.000
174	A	180	TYR	0	-0.034	-0.018	36.108	0.000	0.000	0.000	0.000	0.000
175	A	181	SER	0	0.001	-0.003	33.649	-0.004	-0.004	0.000	0.000	0.000
176	A	182	VAL	0	0.028	-0.001	35.554	0.003	0.003	0.000	0.000	0.000
177	A	183	ASP	-1	-0.834	-0.899	29.636	-0.076	-0.076	0.000	0.000	0.000
178	A	184	TRP	0	0.011	-0.001	33.185	0.005	0.005	0.000	0.000	0.000
179	A	185	SER	0	0.000	0.004	30.495	-0.005	-0.005	0.000	0.000	0.000
180	A	186	ARG	1	0.986	0.976	26.361	0.058	0.058	0.000	0.000	0.000
181	A	187	ASP	-1	-0.857	-0.960	29.894	-0.034	-0.034	0.000	0.000	0.000
182	A	188	GLY	0	-0.013	0.001	33.080	0.003	0.003	0.000	0.000	0.000
183	A	189	ALA	0	-0.002	0.021	34.776	0.002	0.002	0.000	0.000	0.000
184	A	190	LEU	0	-0.041	-0.037	32.754	0.002	0.002	0.000	0.000	0.000
185	A	191	ILE	0	0.002	0.002	34.990	-0.003	-0.003	0.000	0.000	0.000
186	A	192	CYS	0	-0.039	-0.009	30.619	0.002	0.002	0.000	0.000	0.000
187	A	193	THR	0	-0.009	-0.038	33.936	-0.002	-0.002	0.000	0.000	0.000
188	A	194	SER	0	-0.032	-0.024	33.697	0.000	0.000	0.000	0.000	0.000
189	A	195	CYS	0	-0.028	0.014	35.815	0.001	0.001	0.000	0.000	0.000
190	A	196	ARG	1	0.894	0.931	38.623	0.041	0.041	0.000	0.000	0.000
191	A	197	ASP	-1	-0.812	-0.915	40.740	-0.039	-0.039	0.000	0.000	0.000
192	A	198	LYS	1	0.879	0.932	37.630	0.049	0.049	0.000	0.000	0.000
193	A	199	ARG	1	0.892	0.971	37.034	0.034	0.034	0.000	0.000	0.000
194	A	200	VAL	0	-0.002	-0.004	31.608	-0.001	-0.001	0.000	0.000	0.000
195	A	201	ARG	1	0.846	0.916	34.986	0.040	0.040	0.000	0.000	0.000
196	A	202	VAL	0	0.019	0.011	32.103	-0.003	-0.003	0.000	0.000	0.000
197	A	203	ILE	0	-0.005	-0.014	35.292	0.003	0.003	0.000	0.000	0.000
198	A	204	GLU	-1	-0.770	-0.871	37.965	-0.027	-0.027	0.000	0.000	0.000
199	A	205	PRO	0	-0.038	-0.016	38.997	0.002	0.002	0.000	0.000	0.000
200	A	206	ARG	1	0.799	0.877	39.476	0.026	0.026	0.000	0.000	0.000
201	A	207	LYS	1	0.894	0.938	44.172	0.019	0.019	0.000	0.000	0.000
202	A	208	GLY	0	0.039	0.026	43.684	0.001	0.001	0.000	0.000	0.000
203	A	209	THR	0	-0.071	-0.033	41.300	0.000	0.000	0.000	0.000	0.000
204	A	210	VAL	0	0.028	0.022	38.945	-0.002	-0.002	0.000	0.000	0.000
205	A	211	VAL	0	-0.048	-0.028	35.341	0.002	0.002	0.000	0.000	0.000
206	A	212	ALA	0	-0.009	-0.002	33.450	0.001	0.001	0.000	0.000	0.000
207	A	213	GLU	-1	-0.887	-0.954	35.484	-0.036	-0.036	0.000	0.000	0.000
208	A	214	LYS	1	0.830	0.935	31.124	0.053	0.053	0.000	0.000	0.000
209	A	215	ASP	-1	-0.863	-0.947	34.270	-0.041	-0.041	0.000	0.000	0.000
210	A	216	ARG	1	0.917	0.948	35.349	0.040	0.040	0.000	0.000	0.000
211	A	217	PRO	0	-0.019	0.010	30.343	-0.001	-0.001	0.000	0.000	0.000
212	A	218	HIS	0	0.052	0.046	27.189	-0.005	-0.005	0.000	0.000	0.000
213	A	219	GLU	-1	-0.901	-0.955	32.116	-0.047	-0.047	0.000	0.000	0.000
214	A	220	GLY	0	-0.054	-0.022	33.851	0.005	0.005	0.000	0.000	0.000
215	A	221	THR	0	-0.101	-0.070	35.549	0.001	0.001	0.000	0.000	0.000
216	A	222	ARG	1	0.896	0.973	35.321	0.068	0.068	0.000	0.000	0.000
217	A	223	PRO	0	0.018	0.010	35.309	0.000	0.000	0.000	0.000	0.000
218	A	224	VAL	0	0.027	0.018	31.121	-0.005	-0.005	0.000	0.000	0.000
219	A	225	HIS	0	-0.005	0.021	30.541	0.003	0.003	0.000	0.000	0.000
220	A	226	ALA	0	0.014	-0.007	29.116	-0.006	-0.006	0.000	0.000	0.000
221	A	227	VAL	0	-0.015	0.007	25.575	0.002	0.002	0.000	0.000	0.000
222	A	228	PHE	0	-0.016	-0.013	26.946	-0.001	-0.001	0.000	0.000	0.000
223	A	229	VAL	0	-0.038	-0.024	21.605	-0.009	-0.009	0.000	0.000	0.000
224	A	230	SER	0	-0.045	-0.032	19.639	0.005	0.005	0.000	0.000	0.000
225	A	231	GLU	-1	-0.944	-0.980	21.999	-0.032	-0.032	0.000	0.000	0.000
226	A	232	GLY	0	-0.023	-0.010	23.956	0.001	0.001	0.000	0.000	0.000
227	A	233	LYS	1	0.945	0.985	19.521	0.075	0.075	0.000	0.000	0.000
228	A	234	ILE	0	0.020	0.019	24.806	0.000	0.000	0.000	0.000	0.000
229	A	235	LEU	0	-0.025	-0.002	21.313	-0.007	-0.007	0.000	0.000	0.000
230	A	236	THR	0	0.000	-0.033	24.980	0.006	0.006	0.000	0.000	0.000
231	A	237	THR	0	-0.033	-0.022	25.607	-0.009	-0.009	0.000	0.000	0.000
232	A	238	GLY	0	0.065	0.021	27.790	0.010	0.010	0.000	0.000	0.000
233	A	239	PHE	0	-0.054	-0.018	29.432	-0.006	-0.006	0.000	0.000	0.000
234	A	240	SER	0	0.087	0.047	29.958	0.008	0.008	0.000	0.000	0.000
235	A	241	ARG	1	0.904	0.941	31.784	0.051	0.051	0.000	0.000	0.000
236	A	242	MET	0	-0.042	-0.030	33.634	0.004	0.004	0.000	0.000	0.000
237	A	243	SER	0	-0.065	-0.035	33.682	0.000	0.000	0.000	0.000	0.000
238	A	244	GLU	-1	-0.870	-0.926	26.443	-0.114	-0.114	0.000	0.000	0.000
239	A	245	ARG	1	0.697	0.804	27.338	0.122	0.122	0.000	0.000	0.000
240	A	246	GLN	0	-0.014	-0.024	25.202	-0.003	-0.003	0.000	0.000	0.000
241	A	247	VAL	0	0.000	0.003	20.914	0.004	0.004	0.000	0.000	0.000
242	A	248	ALA	0	-0.002	0.004	22.964	-0.005	-0.005	0.000	0.000	0.000
243	A	249	LEU	0	-0.023	0.000	18.651	0.001	0.001	0.000	0.000	0.000
244	A	250	TRP	0	0.040	-0.005	22.523	0.008	0.008	0.000	0.000	0.000
245	A	251	ASP	-1	-0.811	-0.912	24.270	-0.044	-0.044	0.000	0.000	0.000
246	A	252	THR	0	-0.057	-0.044	25.669	0.005	0.005	0.000	0.000	0.000
247	A	253	LYS	1	0.917	0.950	28.372	0.026	0.026	0.000	0.000	0.000
248	A	254	HIS	0	-0.067	-0.020	27.172	0.009	0.009	0.000	0.000	0.000
249	A	255	LEU	0	0.021	0.020	28.151	-0.005	-0.005	0.000	0.000	0.000
250	A	256	GLU	-1	-0.913	-0.959	30.284	-0.035	-0.035	0.000	0.000	0.000
251	A	257	GLU	-1	-0.933	-0.978	27.009	-0.055	-0.055	0.000	0.000	0.000
252	A	258	PRO	0	-0.060	-0.007	24.044	0.000	0.000	0.000	0.000	0.000
253	A	259	LEU	0	-0.045	-0.025	20.213	0.001	0.001	0.000	0.000	0.000
254	A	260	SER	0	-0.026	-0.012	18.163	-0.012	-0.012	0.000	0.000	0.000
255	A	261	LEU	0	0.037	0.019	20.628	0.003	0.003	0.000	0.000	0.000
256	A	262	GLN	0	-0.097	-0.051	16.337	-0.026	-0.026	0.000	0.000	0.000
257	A	263	GLU	-1	-0.800	-0.895	21.308	-0.103	-0.103	0.000	0.000	0.000
258	A	264	LEU	0	-0.064	-0.029	21.120	-0.020	-0.020	0.000	0.000	0.000
259	A	265	ASP	-1	-0.757	-0.851	23.534	-0.141	-0.141	0.000	0.000	0.000
260	A	266	THR	0	0.038	0.032	26.531	0.006	0.006	0.000	0.000	0.000
261	A	267	SER	0	-0.007	0.002	29.747	0.004	0.004	0.000	0.000	0.000
262	A	268	SER	0	-0.046	-0.039	32.097	0.001	0.001	0.000	0.000	0.000
263	A	269	GLY	0	0.039	0.028	32.746	0.003	0.003	0.000	0.000	0.000
264	A	270	VAL	0	0.044	0.021	31.500	-0.006	-0.006	0.000	0.000	0.000
265	A	271	LEU	0	-0.039	-0.010	25.423	-0.002	-0.002	0.000	0.000	0.000
266	A	272	LEU	0	0.029	0.010	28.932	0.003	0.003	0.000	0.000	0.000
267	A	273	PRO	0	0.009	0.002	25.306	-0.011	-0.011	0.000	0.000	0.000
268	A	274	PHE	0	0.009	0.002	24.559	0.010	0.010	0.000	0.000	0.000
269	A	275	PHE	0	0.032	0.014	19.716	-0.018	-0.018	0.000	0.000	0.000
270	A	276	ASP	-1	-0.765	-0.860	20.348	-0.125	-0.125	0.000	0.000	0.000
271	A	277	PRO	0	0.010	-0.008	20.345	-0.009	-0.009	0.000	0.000	0.000
272	A	278	ASP	-1	-0.846	-0.896	20.742	-0.078	-0.078	0.000	0.000	0.000
273	A	279	THR	0	-0.077	-0.067	16.235	-0.006	-0.006	0.000	0.000	0.000
274	A	280	ASN	0	0.030	0.026	15.600	-0.017	-0.017	0.000	0.000	0.000
275	A	281	ILE	0	-0.013	0.006	15.158	-0.031	-0.031	0.000	0.000	0.000
276	A	282	VAL	0	-0.003	0.001	17.431	0.032	0.032	0.000	0.000	0.000
277	A	283	TYR	0	0.012	-0.010	19.358	-0.035	-0.035	0.000	0.000	0.000
278	A	284	LEU	0	-0.013	-0.004	21.678	0.018	0.018	0.000	0.000	0.000
279	A	285	CYS	0	-0.011	0.000	24.000	-0.012	-0.012	0.000	0.000	0.000
280	A	286	GLY	0	0.099	0.066	26.956	0.007	0.007	0.000	0.000	0.000
281	A	287	LYS	1	0.826	0.918	30.193	0.067	0.067	0.000	0.000	0.000
282	A	288	GLY	0	-0.039	-0.018	33.506	0.001	0.001	0.000	0.000	0.000
283	A	289	ASP	-1	-0.821	-0.889	28.237	-0.117	-0.117	0.000	0.000	0.000
284	A	290	SER	0	-0.031	-0.021	28.821	0.002	0.002	0.000	0.000	0.000
285	A	291	SER	0	-0.061	-0.024	23.662	-0.003	-0.003	0.000	0.000	0.000
286	A	292	ILE	0	0.032	0.020	22.080	0.008	0.008	0.000	0.000	0.000
287	A	293	ARG	1	0.876	0.944	19.783	0.163	0.163	0.000	0.000	0.000
288	A	294	TYR	0	-0.008	-0.031	15.171	0.037	0.037	0.000	0.000	0.000
289	A	295	PHE	0	0.009	0.003	15.127	-0.050	-0.050	0.000	0.000	0.000
290	A	296	GLU	-1	-0.791	-0.851	10.361	-0.519	-0.519	0.000	0.000	0.000
291	A	297	ILE	0	0.010	0.005	14.110	-0.003	-0.003	0.000	0.000	0.000
292	A	298	THR	0	0.007	0.009	10.520	0.029	0.029	0.000	0.000	0.000
293	A	299	SER	0	-0.043	-0.032	13.879	0.009	0.009	0.000	0.000	0.000
294	A	300	GLU	-1	-0.940	-0.965	8.438	-0.155	-0.155	0.000	0.000	0.000
295	A	301	ALA	0	0.000	0.023	12.823	-0.048	-0.048	0.000	0.000	0.000
296	A	302	PRO	0	0.032	0.000	12.282	0.007	0.007	0.000	0.000	0.000
297	A	303	PHE	0	-0.016	-0.016	14.083	0.006	0.006	0.000	0.000	0.000
298	A	304	LEU	0	0.004	0.003	15.295	-0.011	-0.011	0.000	0.000	0.000
299	A	305	HIS	0	-0.007	-0.009	10.803	-0.081	-0.081	0.000	0.000	0.000
300	A	306	TYR	0	0.008	0.001	12.953	-0.001	-0.001	0.000	0.000	0.000
301	A	307	LEU	0	-0.065	-0.014	10.487	-0.136	-0.136	0.000	0.000	0.000
302	A	308	SER	0	-0.012	-0.021	12.451	-0.058	-0.058	0.000	0.000	0.000
303	A	309	MET	0	-0.038	-0.014	15.126	0.044	0.044	0.000	0.000	0.000
304	A	310	PHE	0	0.006	0.022	18.883	-0.003	-0.003	0.000	0.000	0.000
305	A	311	SER	0	0.007	-0.004	21.472	0.012	0.012	0.000	0.000	0.000
306	A	312	SER	0	-0.023	-0.033	24.073	0.009	0.009	0.000	0.000	0.000
307	A	313	LYS	1	0.962	0.964	27.658	0.090	0.090	0.000	0.000	0.000
308	A	314	GLU	-1	-0.886	-0.926	31.034	-0.087	-0.087	0.000	0.000	0.000
309	A	315	SER	0	-0.029	-0.007	31.389	-0.005	-0.005	0.000	0.000	0.000
310	A	316	GLN	0	-0.009	-0.018	27.970	0.008	0.008	0.000	0.000	0.000
311	A	317	ARG	1	0.874	0.911	33.116	0.068	0.068	0.000	0.000	0.000
312	A	318	GLY	0	0.029	0.007	34.317	0.005	0.005	0.000	0.000	0.000
313	A	319	MET	0	-0.057	-0.017	28.534	-0.005	-0.005	0.000	0.000	0.000
314	A	320	GLY	0	0.031	0.035	32.111	0.003	0.003	0.000	0.000	0.000
315	A	321	TYR	0	-0.014	-0.019	23.271	-0.004	-0.004	0.000	0.000	0.000
316	A	322	MET	0	-0.009	0.007	28.425	0.008	0.008	0.000	0.000	0.000
317	A	323	PRO	0	0.008	0.011	27.842	-0.005	-0.005	0.000	0.000	0.000
318	A	324	LYS	1	0.884	0.932	21.318	0.125	0.125	0.000	0.000	0.000
319	A	325	ARG	1	0.808	0.882	27.289	0.049	0.049	0.000	0.000	0.000
320	A	326	GLY	0	-0.019	-0.005	30.018	0.004	0.004	0.000	0.000	0.000
321	A	327	LEU	0	-0.074	-0.021	24.008	-0.002	-0.002	0.000	0.000	0.000
322	A	328	GLU	-1	-0.899	-0.968	26.485	-0.068	-0.068	0.000	0.000	0.000
323	A	329	VAL	0	0.027	0.007	23.960	-0.008	-0.008	0.000	0.000	0.000
324	A	330	ASN	0	-0.042	-0.034	23.425	-0.005	-0.005	0.000	0.000	0.000
325	A	331	LYS	1	0.858	0.937	23.541	0.075	0.075	0.000	0.000	0.000
326	A	332	CSO	0	-0.022	-0.001	18.688	-0.011	-0.011	0.000	0.000	0.000
327	A	333	GLU	-1	-0.711	-0.809	19.825	-0.129	-0.129	0.000	0.000	0.000
328	A	334	ILE	0	-0.003	0.000	16.704	0.010	0.010	0.000	0.000	0.000
329	A	335	ALA	0	0.008	0.000	20.960	0.004	0.004	0.000	0.000	0.000
330	A	336	ARG	1	0.833	0.890	23.340	0.085	0.085	0.000	0.000	0.000
331	A	337	PHE	0	0.000	0.009	22.956	0.007	0.007	0.000	0.000	0.000
332	A	338	TYR	0	0.025	0.011	27.864	0.003	0.003	0.000	0.000	0.000
333	A	339	LYS	1	0.940	0.964	29.084	0.112	0.112	0.000	0.000	0.000
334	A	340	LEU	0	0.004	0.004	31.958	0.005	0.005	0.000	0.000	0.000
335	A	341	HIS	0	-0.025	-0.023	33.389	0.000	0.000	0.000	0.000	0.000
336	A	342	GLU	-1	-0.874	-0.936	36.587	-0.059	-0.059	0.000	0.000	0.000
337	A	343	ARG	1	0.853	0.925	40.142	0.047	0.047	0.000	0.000	0.000
338	A	344	LYS	1	0.902	0.964	35.075	0.075	0.075	0.000	0.000	0.000
339	A	345	CYS	0	-0.014	0.005	35.852	-0.004	-0.004	0.000	0.000	0.000
340	A	346	GLU	-1	-0.866	-0.959	31.147	-0.093	-0.093	0.000	0.000	0.000
341	A	347	PRO	0	0.025	0.019	30.805	-0.006	-0.006	0.000	0.000	0.000
342	A	348	ILE	0	-0.039	-0.019	24.665	-0.001	-0.001	0.000	0.000	0.000
343	A	349	ALA	0	0.033	0.031	24.467	-0.003	-0.003	0.000	0.000	0.000
344	A	350	MET	0	-0.022	0.000	19.689	-0.009	-0.009	0.000	0.000	0.000
345	A	351	THR	0	0.010	0.003	18.789	0.016	0.016	0.000	0.000	0.000
346	A	352	VAL	0	0.023	0.012	13.612	-0.042	-0.042	0.000	0.000	0.000
347	A	353	PRO	0	-0.032	-0.012	13.212	0.046	0.046	0.000	0.000	0.000
348	A	354	ARG	1	0.804	0.853	12.558	0.122	0.122	0.000	0.000	0.000
349	A	355	LYS	1	0.917	0.944	16.260	0.102	0.102	0.000	0.000	0.000
350	A	356	SER	0	-0.002	-0.001	18.993	0.017	0.017	0.000	0.000	0.000
351	A	357	ASP	-1	-0.851	-0.907	20.965	-0.033	-0.033	0.000	0.000	0.000
352	A	358	LEU	0	-0.075	-0.037	22.212	0.002	0.002	0.000	0.000	0.000
353	A	359	PHE	0	0.049	0.022	22.510	-0.008	-0.008	0.000	0.000	0.000
354	A	360	GLN	0	-0.004	-0.004	17.560	0.005	0.005	0.000	0.000	0.000
355	A	361	GLU	-1	-0.885	-0.952	19.782	-0.014	-0.014	0.000	0.000	0.000
356	A	362	ASP	-1	-0.773	-0.843	14.045	-0.094	-0.094	0.000	0.000	0.000
357	A	363	LEU	0	-0.061	-0.036	14.408	-0.025	-0.025	0.000	0.000	0.000
358	A	364	TYR	0	-0.060	-0.037	17.563	-0.012	-0.012	0.000	0.000	0.000
359	A	365	PRO	0	0.023	0.027	19.399	0.015	0.015	0.000	0.000	0.000
360	A	366	PRO	0	-0.024	-0.028	22.144	-0.003	-0.003	0.000	0.000	0.000
361	A	367	THR	0	-0.024	-0.030	25.094	-0.002	-0.002	0.000	0.000	0.000
362	A	368	ALA	0	-0.018	-0.018	26.834	0.007	0.007	0.000	0.000	0.000
363	A	369	GLY	0	0.000	0.000	29.770	-0.003	-0.003	0.000	0.000	0.000
364	A	370	PRO	0	-0.053	-0.028	32.780	-0.001	-0.001	0.000	0.000	0.000
365	A	371	ASP	-1	-0.896	-0.953	36.198	-0.022	-0.022	0.000	0.000	0.000
366	A	372	PRO	0	-0.059	-0.029	37.228	-0.001	-0.001	0.000	0.000	0.000
367	A	373	ALA	0	-0.013	0.003	36.370	0.002	0.002	0.000	0.000	0.000
368	A	374	LEU	0	-0.029	-0.006	38.542	0.002	0.002	0.000	0.000	0.000
369	A	375	THR	0	-0.019	-0.018	41.620	-0.002	-0.002	0.000	0.000	0.000
370	A	376	ALA	0	0.071	0.031	44.430	0.000	0.000	0.000	0.000	0.000
371	A	377	GLU	-1	-0.886	-0.953	45.727	-0.018	-0.018	0.000	0.000	0.000
372	A	378	GLU	-1	-0.946	-0.966	44.490	-0.016	-0.016	0.000	0.000	0.000
373	A	379	TRP	0	0.029	0.007	39.150	0.001	0.001	0.000	0.000	0.000
374	A	380	LEU	0	0.009	0.003	43.474	0.000	0.000	0.000	0.000	0.000
375	A	381	GLY	0	-0.036	-0.006	46.243	0.000	0.000	0.000	0.000	0.000
376	A	382	GLY	0	-0.046	-0.023	44.052	0.001	0.001	0.000	0.000	0.000
377	A	383	ARG	1	0.896	0.956	40.607	0.016	0.016	0.000	0.000	0.000
378	A	384	ASP	-1	-0.782	-0.885	36.733	-0.026	-0.026	0.000	0.000	0.000
379	A	385	ALA	0	-0.039	-0.041	36.055	0.003	0.003	0.000	0.000	0.000
380	A	386	GLY	0	0.027	0.019	32.072	-0.003	-0.003	0.000	0.000	0.000
381	A	387	PRO	0	-0.013	-0.009	30.019	0.002	0.002	0.000	0.000	0.000
382	A	388	LEU	0	0.014	0.015	32.135	0.002	0.002	0.000	0.000	0.000
383	A	389	LEU	0	-0.043	-0.015	27.334	-0.003	-0.003	0.000	0.000	0.000
384	A	390	ILE	0	-0.016	-0.004	29.987	0.004	0.004	0.000	0.000	0.000
385	A	391	SER	0	-0.010	-0.008	27.971	-0.005	-0.005	0.000	0.000	0.000
386	A	392	LEU	0	0.041	0.005	24.633	0.000	0.000	0.000	0.000	0.000
387	A	393	LYS	1	0.918	0.983	27.279	0.011	0.011	0.000	0.000	0.000
388	A	394	ASP	-1	-0.802	-0.899	28.260	-0.037	-0.037	0.000	0.000	0.000
389	A	395	GLY	0	-0.054	-0.035	31.069	0.004	0.004	0.000	0.000	0.000
390	A	396	TYR	0	-0.033	-0.015	31.942	0.003	0.003	0.000	0.000	0.000
391	A	397	VAL	0	-0.016	-0.009	33.786	-0.003	-0.003	0.000	0.000	0.000
392	A	398	PRO	0	-0.027	-0.005	34.633	0.001	0.001	0.000	0.000	0.000
393	A	399	PRO	0	0.034	0.006	36.054	0.002	0.002	0.000	0.000	0.000
394	A	400	LYS	1	0.918	0.957	39.073	0.019	0.019	0.000	0.000	0.000
395	A	401	SER	0	0.021	0.022	41.275	0.000	0.000	0.000	0.000	0.000
396	A	402	ARG	0	0.026	0.026	42.476	-0.004	-0.004	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:ACE )